LAMMPS (8 Feb 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
# rho ~ 0.5
# p ~ 1.5
# mu_ex ~ 0.0
# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8

# variables modifiable using -var command line switch

variable        mu index -1.25
variable        temp index 2.0
variable	disp index 1.0
variable        lbox index 5.0

# global model settings

units           lj
atom_style      atomic
pair_style      lj/cut 3.0
pair_modify	tail no # turn of to avoid triggering full_energy

# box

region		box block 0 ${lbox} 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 ${lbox} 0 ${lbox}
region		box block 0 5.0 0 5.0 0 ${lbox}
region		box block 0 5.0 0 5.0 0 5.0
create_box	1 box
Created orthogonal box = (0 0 0) to (5 5 5)
  1 by 2 by 2 MPI processor grid

# lj parameters

pair_coeff	* * 1.0 1.0
mass		* 1.0

# we recommend setting up a dedicated group for gcmc

group		gcmcgroup type 1
0 atoms in group gcmcgroup

# gcmc

fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 2.0 -1.25 1.0

# atom count

variable 	type1 atom "type==1"
group 		type1 dynamic gcmcgroup var type1
dynamic group type1 defined
variable        n1 equal count(type1)

# averaging

variable	rho equal density
variable	p equal press
variable	nugget equal 1.0e-8
variable        lambda equal 1.0
variable     	muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+${nugget})
variable     	muex equal -1.25-2.0*ln(density*1+1e-08)
fix 		ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable	rhoav equal f_ave[1]
variable	pav equal f_ave[2]
variable	muexav equal f_ave[3]
variable	n1av equal f_ave[4]

# output

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+1e-08)
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify  thermo_temp dynamic yes
thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo          1000

# run

run             10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4492 | 0.4492 | 0.4492 Mbytes
   Step          Temp          Press          PotEng         KinEng        Density        Atoms        v_iacc         v_dacc         v_tacc        v_rhoav         v_pav         v_muexav        v_n1av    
         0   0              0              0             -0              0                      0   0              0              0              0              0              0              0            
      1000   2.4378552      1.9014939     -3.23439        3.6030066      0.544                 68   0.073050445    0.070796636    0.11934255     0.52552        1.3006333      0.04152087     65.69        
      2000   1.9339159      1.0360287     -3.5001391      2.8594327      0.56                  70   0.069588893    0.068587488    0.11319584     0.542          1.4012888     -0.020696665    67.75        
      3000   1.8891807      2.2857708     -3.3755633      2.7954769      0.592                 74   0.068329031    0.067640916    0.11187803     0.53536        1.3380926      0.0062359288   66.92        
      4000   2.0436517      1.7600211     -3.4067452      3.0229014      0.576                 72   0.067464211    0.067003868    0.11060324     0.54144        1.4484907     -0.016246603    67.68        
      5000   2.1512268      1.0811095     -3.2418366      3.1786785      0.536                 67   0.066830654    0.066717982    0.1094094      0.54368        1.4962073     -0.025791643    67.96        
      6000   2.128931       1.5444487     -3.1904474      3.1450116      0.528                 66   0.067479197    0.067193531    0.1104464      0.53112        1.4247377      0.019908014    66.39        
      7000   1.8194311      0.72981963    -3.6601329      2.6912418      0.576                 72   0.068131849    0.067910074    0.11182024     0.51968        1.4517098      0.063444774    64.96        
      8000   1.947817       0.74570466    -3.0935809      2.8753489      0.504                 63   0.068034071    0.067855883    0.11217045     0.53304        1.4924302      0.012298733    66.63        
      9000   1.8942389      1.3367401     -2.8925016      2.7962574      0.504                 63   0.068117479    0.067943081    0.11236152     0.536          1.4091106      0.0011494886   67           
     10000   2.2092799      0.95517153    -2.9117781      3.2586879      0.48                  60   0.068264792    0.068016591    0.11310789     0.52272        1.4774174      0.051284873    65.34        
Loop time of 14.6475 on 4 procs for 10000 steps with 60 atoms

Performance: 294930.892 tau/day, 682.710 timesteps/s, 40.963 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.079336   | 0.086188   | 0.093829   |   2.2 |  0.59
Neigh   | 0.25224    | 0.26194    | 0.26946    |   1.4 |  1.79
Comm    | 0.31594    | 0.33181    | 0.34839    |   2.4 |  2.27
Output  | 0.00039633 | 0.00063799 | 0.00071881 |   0.0 |  0.00
Modify  | 13.956     | 13.957     | 13.958     |   0.0 | 95.29
Other   |            | 0.01003    |            |       |  0.07

Nlocal:             15 ave          16 max          14 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:            437 ave         446 max         431 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:            529 ave         595 max         437 min
Histogram: 1 0 0 0 1 0 0 0 0 2

Total # of neighbors = 2116
Ave neighs/atom = 35.266667
Neighbor list builds = 10000
Dangerous builds = 0
Total wall time: 0:00:14
